1,3-Dibromobutane C4H8Br2 structure

C4H8Br2 structure
Molecular Formula C4H8Br2
Average mass 215.914 Da
Density 1.8±0.1 g/cm3
Boiling Point 174.0±0.0 °C at 760 mmHg
Flash Point 48.8±17.7 °C
Molar Refractivity 36.0±0.3 cm3
Polarizability 14.3±0.5 10-24cm3
Surface Tension 34.0±3.0 dyne/cm
Molar Volume 121.3±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      26-37 Alfa Aesar B24123
      36/37/38 Alfa Aesar B24123
      H315-H319-H335 Alfa Aesar B24123
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B24123
      Warning Alfa Aesar B24123
      WARNING: Irritates lungs, eyes, skin Alfa Aesar B24123
  • Gas Chromatography
    • Retention Index (Kovats):

      947 (estimated with error: 62) NIST Spectra mainlib_114617, replib_155004, replib_230371, replib_10024
    • Retention Index (Normal Alkane):

      964 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 107802; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Marinichev, A.N., Comparison of Topological and Dynamics Molecular Characteristics for Precalculation of Chromatographic Retention Parameters of Organic Compounds (in Russian), Zh. Struct. Khim., 42(5), 2001, 893-902, In original 893-902.) NIST Spectra nist ri
      973.3 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 20 C; End T: 200 C; Start time: 5 min; CAS no: 107802; Active phase: Methyl Silicone; Carrier gas: N2; Data type: Normal alkane RI; Authors: Yasuhara, A.; Morita, M.; Fuwa, K., Temperature-programmed retention indices of 221 halogenated organic compounds with 1-bromoalkanes as references, J. Chromatogr., 328, 1985, 35-48.) NIST Spectra nist ri
      987 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 130 C; CAS no: 107802; Active phase: Apiezon L; Data type: Normal alkane RI; Authors: Arruda, A.C.S.; Junkes, B. da.S.; Souza, E.S.; Yunes, R.A.; Heizen, V.E.F., Semi-Emlirical Topological Index to Predict Properties of Halogenated Aliphatic Compounds, J. Chemometrics, 22(3-4), 2008, 186-194.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density: 1.8±0.1 g/cm3
Boiling Point: 174.0±0.0 °C at 760 mmHg
Vapour Pressure: 1.7±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.3±3.0 kJ/mol
Flash Point: 48.8±17.7 °C
Index of Refraction: 1.505
Molar Refractivity: 36.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.90
ACD/LogD (pH 5.5): 2.84
ACD/BCF (pH 5.5): 84.42
ACD/KOC (pH 5.5): 832.84
ACD/LogD (pH 7.4): 2.84
ACD/BCF (pH 7.4): 84.42
ACD/KOC (pH 7.4): 832.84
Polar Surface Area: 0 Å2
Polarizability: 14.3±0.5 10-24cm3
Surface Tension: 34.0±3.0 dyne/cm
Molar Volume: 121.3±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 2.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 162.04 (Adapted Stein & Brown method)
 Melting Pt (deg C): -26.38 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.74 (Mean VP of Antoine & Grain methods)
 BP (exp database): 174 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 116.2
 log Kow used: 2.92 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 332.67 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.29E-003 atm-m3/mole
 Group Method: 3.01E-004 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 4.254E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.92 (KowWin est)
 Log Kaw used: -1.029 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.949
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5524
 Biowin2 (Non-Linear Model) : 0.0001
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7799 (weeks )
 Biowin4 (Primary Survey Model) : 3.6070 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3119
 Biowin6 (MITI Non-Linear Model): 0.0173
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.3608
 Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 212 Pa (1.59 mm Hg)
 Log Koa (Koawin est ): 3.949
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.42E-008 
 Octanol/air (Koa) model: 2.18E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 5.11E-007 
 Mackay model : 1.13E-006 
 Octanol/air (Koa) model: 1.75E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 1.2500 E-12 cm3/molecule-sec
 Half-Life = 8.557 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 102.681 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 8.22E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 124.9
 Log Koc: 2.096 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 3.546E-007 L/mol-sec
 Kb Half-Life at pH 8: 6.193E+004 years 
 Kb Half-Life at pH 7: 6.193E+005 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.548 (BCF = 35.31)
 log Kow used: 2.92 (estimated)

 Volatilization from Water:
 Henry LC: 0.000301 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 4.358 hours
 Half-Life from Model Lake : 170.7 hours (7.115 days)

 Removal In Wastewater Treatment:
 Total removal: 16.53 percent
 Total biodegradation: 0.11 percent
 Total sludge adsorption: 4.60 percent
 Total to Air: 11.83 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 8.74 205 1000 
 Water 19.8 360 1000 
 Soil 71.2 720 1000 
 Sediment 0.285 3.24e+003 0 
 Persistence Time: 411 hr




 

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